MMsINC Database Search


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MMsINC code: MMs03189199

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(OC)ccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.407 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.46792	SlogP: 2.201	Reactive groups: 0

Topological Properties
Globularity: 0.0245226	Sterimol/B1: 2.45135	Sterimol/B2: 2.73956	Sterimol/B3: 4.02895
Sterimol/B4: 7.66203	Sterimol/L: 17.1931

Surface and Volume Properties
Accessible surface: 595.222	Positive charged surface: 387.257	Negative charged surface: 202.805	Volume: 337.125
Hydrophobic surface: 412.941	Hydrophilic surface: 182.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.